MMsINC Database Search


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MMsINC code: MMs01947986

Type: Neutral
Formula: C₁₈H₁₅BrN₂O

SMILES:

Brc1cc2c([nH]c(C(=O)N3CCc4c3cccc4)c2C)cc1

InChI:

InChI=1/C18H15BrN2O/c1-11-14-10-13(19)6-7-15(14)20-17(11)18(22)21-9-8-12-4-2-3-5-16(12)21/h2-7,10,20H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7273 kcal/mol

Physical Properties
Molecular Weight: 355.235 g/mol	logS: -5.12643	SlogP: 4.44169	Reactive groups: 0

Topological Properties
Globularity: 0.00991106	Sterimol/B1: 1.969	Sterimol/B2: 2.46795	Sterimol/B3: 2.51823
Sterimol/B4: 7.18273	Sterimol/L: 17.625

Surface and Volume Properties
Accessible surface: 542.3	Positive charged surface: 266.771	Negative charged surface: 269.876	Volume: 301
Hydrophobic surface: 510.871	Hydrophilic surface: 31.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.